首页/数据集/Chemical shifts (ppm) calculated for the cis isomer in CDCl<sub>3</sub>.

Chemical shifts (ppm) calculated for the cis isomer in CDCl<sub>3</sub>.

NIAID Data Ecosystem2026-03-10 收录

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https://figshare.com/articles/dataset/Chemical_shifts_ppm_calculated_for_the_cis_isomer_in_CDCl_sub_3_sub_/7360610 数据链接链接失效反馈

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Chemical shifts (ppm) calculated for the cis isomer in CDCl3.

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2018-11-19

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The low-temperature X-ray structures of bis(η2-ethene)(2,4-pentanedionato)rhodium(I) (1)and bis(η2-ethene)(1,1,1,5,5,5-hexafluoro-2,4-pentanedionato)rhodium(I) (2) were determined. Very similar Rh−eth

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Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ‑Machine Learning

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First-principles prediction of nuclear magnetic resonance chemical shifts plays an increasingly important role in the interpretation of experimental spectra, but the required density functional theory

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RMSD between calculated and experimental CO and H chemical shifts.

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RMSD between calculated and experimental CO and H chemical shifts.

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Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ‑Machine Learning

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13C nuclear magnetic resonance spectroscopy (13C NMR) ()

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dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 146.5 (1C, CAr), 141.4 (1C, CAr), 140.5 (1C, CAr), 140.0 (1C, CAr), 139.8 (1C, CAr), 139.7 (1C, C

DataCite Commons2024-02-26 更新20

Chemical shifts (ppm) calculated for the cis isomer in CDCl<sub>3</sub>.

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